1-(3-aminopropoxy)-3-methoxybenzene

• ChemBase ID: 17992
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1c(OC)cccc1OCCCN
• Canonical SMILES: NCCCOc1cccc(c1)OC
• InChI: InChI=1S/C10H15NO2/c1-12-9-4-2-5-10(8-9)13-7-3-6-11/h2,4-5,8H,3,6-7,11H2,1H3
• InChIKey: KZLHWRUQUSVISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropoxy)-3-methoxybenzene
• IUPAC Traditional name: 1-(3-aminopropoxy)-3-methoxybenzene
• Synonyms: 3-(3-Methoxy-phenoxy)-propylamine

Database IDs

• MDL Number: MFCD07788402
• PubChem SID: 160981299
• PubChem CID: 6486844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0954452
• LogD (pH = 7.4): -1.4970635
• Log P: 0.9208792
• Molar Refractivity: 51.7996 cm^3
• Polarizability: 20.572252 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false